1-[1-methyl-5-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione

C39H41F6N11O4S — CID 177378753

IUPAC1-[1-methyl-5-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2cc(C3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(CC(F)(F)F)c7)n6)CC5)c4)CC3)ccc21
InChIInChI=1S/C39H41F6N11O4S/c1-52-32-6-5-26(18-30(32)35(51-52)56-16-11-33(57)49-37(56)58)25-7-12-53(13-8-25)21-24-3-2-4-29(17-24)61(59,60)55-14-9-28(10-15-55)48-36-46-20-31(39(43,44)45)34(50-36)27-19-47-54(22-27)23-38(40,41)42/h2-6,17-20,22,25,28H,7-16,21,23H2,1H3,(H,46,48,50)(H,49,57,58)
InChIKeyUYEBOLKOLIMREE-UHFFFAOYSA-N
MW873.88 g/mol
LogP5.90
Rot. Bonds10

About 1-[1-methyl-5-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione

1-[1-methyl-5-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 177378753) has the molecular formula C39H41F6N11O4S and a molecular weight of 873.88 g/mol. Its IUPAC name is 1-[1-methyl-5-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[1-methyl-5-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID177378753
Molecular FormulaC39H41F6N11O4S
Molecular Weight873.88 g/mol
Exact Mass873.30
IUPAC Name1-[1-methyl-5-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2cc(C3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(CC(F)(F)F)c7)n6)CC5)c4)CC3)ccc21
InChIInChI=1S/C39H41F6N11O4S/c1-52-32-6-5-26(18-30(32)35(51-52)56-16-11-33(57)49-37(56)58)25-7-12-53(13-8-25)21-24-3-2-4-29(17-24)61(59,60)55-14-9-28(10-15-55)48-36-46-20-31(39(43,44)45)34(50-36)27-19-47-54(22-27)23-38(40,41)42/h2-6,17-20,22,25,28H,7-16,21,23H2,1H3,(H,46,48,50)(H,49,57,58)
InChIKeyUYEBOLKOLIMREE-UHFFFAOYSA-N
XLogP5.90
TPSA163.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.88
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[1-methyl-5-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-5-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[1-methyl-5-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione (CID 177378753) is 1-[1-methyl-5-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[1-methyl-5-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[1-methyl-5-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2cc(C3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(CC(F)(F)F)c7)n6)CC5)c4)CC3)ccc21.
What is the InChIKey of 1-[1-methyl-5-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is UYEBOLKOLIMREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F6N11O4S/c1-52-32-6-5-26(18-30(32)35(51-52)56-16-11-33(57)49-37(56)58)25-7-12-53(13-8-25)21-24-3-2-4-29(17-24)61(59,60)55-14-9-28(10-15-55)48-36-46-20-31(39(43,44)45)34(50-36)27-19-47-54(22-27)23-38(40,41)42/h2-6,17-20,22,25,28H,7-16,21,23H2,1H3,(H,46,48,50)(H,49,57,58).
What are the key properties of 1-[1-methyl-5-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
1-[1-methyl-5-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 873.88 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-5-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177378753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).